4-Propoxybenzoic Acid - ≥98%(GC)(T) , CAS No.5438-19-7

CAS: 5438-19-7 Cat. No.: P160280 Molecular Weight: 180.2 EC Number: 611-129-2 PubChem CID: 138500

GRADE & PURITY ≥98%(GC)(T)

Synonyms

NSC 16632 | AM20060666 | FT-0635709 | 3-methylbenzic acid | EN300-17041 | p-carboxyphenoxy propane | 4-n-Propoxybenzoic acid | SMR000371296 | HMS1406E14 | p-(n-Propoxy)benzoic acid | 3-Hydroxybenzoate, II | 4-Propoxybenzoic acid, 98% | Enamine_004326 | NC

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

NSC 16632 | AM20060666 | FT-0635709 | 3-methylbenzic acid | EN300-17041 | p-carboxyphenoxy propane | 4-n-Propoxybenzoic acid | SMR000371296 | HMS1406E14 | p-(n-Propoxy)benzoic acid | 3-Hydroxybenzoate, II | 4-Propoxybenzoic acid, 98% | Enamine_004326 | NC

Specifications & Purity

≥98%(GC)(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)(T)

Names and Identifiers

• Pubchem Sid: 488187999
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187999
• Canonical Smiles: CCCOC1=CC=C(C=C1)C(=O)O
• IUPAC Name: 4-propoxybenzoic acid
• InChIKey: GDFUWFOCYZZGQU-UHFFFAOYSA-N
• INCHI: 1S/C10H12O3/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
• Isomeric SMILES: CCCOC1=CC=C(C=C1)C(=O)O
• WGK Germany: 3
• PubChem CID: 138500
• Molecular Weight: 180.2
• Reaxy-Rn: 2208387

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Phenoxy compound - Phenol ether - Benzoyl - Alkyl aryl ether - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

NS1 Nonstructural protein 1 (33327 Activities)

Discover Target: NS1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility in hot Methanol almost transparency
• Melt Point(°C): 144-146 °C (lit.)
• Molecular Weight: 180.200 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 180.079 Da
• Monoisotopic Mass: 180.079 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 160.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1